| x | y | z | Uiso*/Ueq | ||
| C1 | 0.11956 (11) | 0.3349 (3) | 0.21285 (9) | 0.0330 (4) | |
| N1 | 0.09025 (10) | 0.2129 (2) | 0.16803 (8) | 0.0384 (4) | |
| N2 | 0.16570 (9) | 0.4615 (2) | 0.19854 (7) | 0.0356 (4) | |
| N3 | 0.10725 (10) | 0.3212 (2) | 0.26620 (7) | 0.0384 (4) | |
| C2 | 0.12086 (14) | 0.1763 (3) | 0.11771 (10) | 0.0493 (6) | |
| H2A | 0.0856 | 0.2179 | 0.0784 | 0.074* | |
| H2B | 0.1276 | 0.0534 | 0.1150 | 0.074* | |
| H2C | 0.1697 | 0.2333 | 0.1264 | 0.074* | |
| C3 | 0.03122 (15) | 0.0957 (3) | 0.17362 (11) | 0.0544 (6) | |
| H3A | 0.0551 | −0.0061 | 0.1964 | 0.082* | |
| H3B | −0.0021 | 0.0632 | 0.1323 | 0.082* | |
| H3C | 0.0016 | 0.1525 | 0.1958 | 0.082* | |
| C4 | 0.24120 (12) | 0.4984 (3) | 0.24453 (11) | 0.0467 (5) | |
| H4A | 0.2483 | 0.4306 | 0.2818 | 0.070* | |
| H4B | 0.2445 | 0.6194 | 0.2552 | 0.070* | |
| H4C | 0.2805 | 0.4697 | 0.2269 | 0.070* | |
| C5 | 0.13871 (12) | 0.5590 (3) | 0.14236 (9) | 0.0351 (4) | |
| C6 | 0.05972 (12) | 0.5794 (3) | 0.11112 (10) | 0.0426 (5) | |
| H6 | 0.0246 | 0.5297 | 0.1277 | 0.051* | |
| C7 | 0.03365 (14) | 0.6734 (3) | 0.05569 (10) | 0.0506 (6) | |
| H7 | −0.0191 | 0.6847 | 0.0349 | 0.061* | |
| C8 | 0.08444 (15) | 0.7502 (3) | 0.03083 (10) | 0.0529 (6) | |
| H8 | 0.0665 | 0.8125 | −0.0067 | 0.063* | |
| C9 | 0.16233 (15) | 0.7334 (3) | 0.06238 (11) | 0.0529 (6) | |
| H9 | 0.1971 | 0.7867 | 0.0462 | 0.064* | |
| C10 | 0.18983 (13) | 0.6391 (3) | 0.11746 (10) | 0.0451 (5) | |
| H10 | 0.2426 | 0.6291 | 0.1380 | 0.054* | |
| C11 | 0.11811 (11) | 0.4595 (3) | 0.30767 (9) | 0.0343 (4) | |
| C12 | 0.14071 (12) | 0.4207 (3) | 0.37217 (9) | 0.0381 (5) | |
| H12 | 0.1473 | 0.3054 | 0.3849 | 0.046* | |
| C13 | 0.15342 (12) | 0.5484 (3) | 0.41700 (9) | 0.0389 (5) | |
| H13 | 0.1689 | 0.5200 | 0.4596 | 0.047* | |
| C14 | 0.14288 (11) | 0.7195 (3) | 0.39797 (9) | 0.0359 (5) | |
| C15 | 0.11713 (12) | 0.7640 (3) | 0.33462 (9) | 0.0400 (5) | |
| H15 | 0.1088 | 0.8795 | 0.3224 | 0.048* | |
| C16 | 0.10416 (12) | 0.6349 (3) | 0.29011 (9) | 0.0403 (5) | |
| H16 | 0.0858 | 0.6639 | 0.2476 | 0.048* | |
| N4 | 0.15796 (10) | 0.8552 (2) | 0.44528 (8) | 0.0420 (4) | |
| O1 | 0.17013 (11) | 0.8141 (2) | 0.50039 (7) | 0.0594 (5) | |
| O2 | 0.15764 (12) | 1.0061 (2) | 0.42853 (9) | 0.0682 (6) |